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CHEMDIV-ZINC06872151

 MMsINC code: MMs01050046
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(C)C)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O2/c1-15(2)21(26-14-17-7-3-4-9-19(17)23(26)28)22(27)24-12-11-16-13-25-20-10-6-5-8-18(16)20/h3-10,13,15,21,25H,11-12,14H2,1-2H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.57001  SlogP: 3.77357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965138  Sterimol/B1: 2.40487  Sterimol/B2: 4.18612  Sterimol/B3: 4.82272
  Sterimol/B4: 7.48103  Sterimol/L: 18.8044 
 
 Surface and Volume Properties
  Accessible surface: 661.956  Positive charged surface: 406.184  Negative charged surface: 251.02  Volume: 376.25
  Hydrophobic surface: 523.981  Hydrophilic surface: 137.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.